Feat: Refactor dipole fitting pytorch #3281
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| @@ -414,11 +414,12 @@ | |||
| self.prec = PRECISION_DICT[self.precision] | |||
| self.rcond = rcond | |||
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| net_dim_out = self._net_out_dim() | |||
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| ) | ||
| filter_layers.append(one) | ||
| self.filter_layers = torch.nn.ModuleList(filter_layers) | ||
| self.old_impl = False # this only supports the new implementation. |
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Codecov ReportAttention:
Additional details and impacted files@@ Coverage Diff @@
## devel #3281 +/- ##
==========================================
+ Coverage 75.06% 75.14% +0.08%
==========================================
Files 387 389 +2
Lines 33640 33714 +74
Branches 1604 1600 -4
==========================================
+ Hits 25251 25336 +85
+ Misses 7528 7517 -11
Partials 861 861 ☔ View full report in Codecov by Sentry. |
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| if self.spin is not None: | ||
| raise NotImplementedError("spin is not supported") | ||
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| net_dim_out = self._net_out_dim() |
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anyangml
commented
Feb 17, 2024
Signed-off-by: Anyang Peng <[email protected]>
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njzjz
requested changes
Feb 18, 2024
wanghan-iapcm
requested changes
Feb 18, 2024
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| def setUp(self): | ||
| TestCaseSingleFrameWithNlist.setUp(self) | ||
| self.rng = np.random.default_rng() | ||
| self.nf, self.nloc, nnei = self.nlist.shape |
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Unused local variable
wanghan-iapcm
approved these changes
Feb 18, 2024
njzjz
approved these changes
Feb 18, 2024
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iProzd
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Feb 18, 2024
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This PR is to provide implementation of equivariant diplole fitting in pytorch and backend-independent numpy.